5F39
Crystal structure of human KDM4A in complex with compound 37
Functional Information from PDB Data
| site_id | AC1 |
| Number of Residues | 5 |
| Details | binding site for residue ZN A 401 |
| Chain | Residue |
| A | HIS188 |
| A | GLU190 |
| A | HIS276 |
| A | 5UB403 |
| A | HOH512 |
| site_id | AC2 |
| Number of Residues | 5 |
| Details | binding site for residue ZN A 402 |
| Chain | Residue |
| A | CYS308 |
| A | CYS234 |
| A | HIS240 |
| A | CYS306 |
| A | SER307 |
| site_id | AC3 |
| Number of Residues | 12 |
| Details | binding site for residue 5UB A 403 |
| Chain | Residue |
| A | TYR132 |
| A | TYR177 |
| A | PHE185 |
| A | HIS188 |
| A | GLU190 |
| A | LYS206 |
| A | TRP208 |
| A | LYS241 |
| A | HIS276 |
| A | ZN401 |
| A | DMS405 |
| A | HOH512 |
| site_id | AC4 |
| Number of Residues | 3 |
| Details | binding site for residue DMS A 404 |
| Chain | Residue |
| A | TYR59 |
| A | ARG98 |
| A | PHE202 |
| site_id | AC5 |
| Number of Residues | 6 |
| Details | binding site for residue DMS A 405 |
| Chain | Residue |
| A | GLY170 |
| A | TYR177 |
| A | GLU190 |
| A | SER288 |
| A | THR289 |
| A | 5UB403 |
| site_id | AC6 |
| Number of Residues | 3 |
| Details | binding site for residue DMS A 406 |
| Chain | Residue |
| A | THR83 |
| A | SER230 |
| A | THR243 |
| site_id | AC7 |
| Number of Residues | 3 |
| Details | binding site for residue DMS A 407 |
| Chain | Residue |
| A | ASN137 |
| A | GLY138 |
| A | THR139 |
| site_id | AC8 |
| Number of Residues | 5 |
| Details | binding site for residue ZN B 401 |
| Chain | Residue |
| B | HIS188 |
| B | GLU190 |
| B | HIS276 |
| B | 5UB403 |
| B | HOH516 |
| site_id | AC9 |
| Number of Residues | 4 |
| Details | binding site for residue ZN B 402 |
| Chain | Residue |
| B | CYS234 |
| B | HIS240 |
| B | CYS306 |
| B | CYS308 |
| site_id | AD1 |
| Number of Residues | 12 |
| Details | binding site for residue 5UB B 403 |
| Chain | Residue |
| B | TYR132 |
| B | TYR177 |
| B | PHE185 |
| B | HIS188 |
| B | GLU190 |
| B | LYS206 |
| B | TRP208 |
| B | LYS241 |
| B | HIS276 |
| B | ZN401 |
| B | HOH516 |
| B | HOH542 |
| site_id | AD2 |
| Number of Residues | 6 |
| Details | binding site for residue DMS B 404 |
| Chain | Residue |
| B | GLY170 |
| B | TYR177 |
| B | GLU190 |
| B | SER288 |
| B | THR289 |
| B | ASN290 |
| site_id | AD3 |
| Number of Residues | 7 |
| Details | binding site for residue DMS B 405 |
| Chain | Residue |
| B | THR83 |
| B | PHE227 |
| B | SER230 |
| B | PHE237 |
| B | MET242 |
| B | THR243 |
| B | HOH510 |
| site_id | AD4 |
| Number of Residues | 5 |
| Details | binding site for residue ZN C 401 |
| Chain | Residue |
| C | HIS188 |
| C | GLU190 |
| C | HIS276 |
| C | 5UB403 |
| C | HOH520 |
| site_id | AD5 |
| Number of Residues | 4 |
| Details | binding site for residue ZN C 402 |
| Chain | Residue |
| C | CYS234 |
| C | HIS240 |
| C | CYS306 |
| C | CYS308 |
| site_id | AD6 |
| Number of Residues | 12 |
| Details | binding site for residue 5UB C 403 |
| Chain | Residue |
| C | TYR132 |
| C | TYR177 |
| C | PHE185 |
| C | HIS188 |
| C | GLU190 |
| C | LYS206 |
| C | TRP208 |
| C | LYS241 |
| C | HIS276 |
| C | ZN401 |
| C | DMS405 |
| C | HOH520 |
| site_id | AD7 |
| Number of Residues | 4 |
| Details | binding site for residue DMS C 404 |
| Chain | Residue |
| C | TYR59 |
| C | ARG98 |
| C | PHE202 |
| C | PHE283 |
| site_id | AD8 |
| Number of Residues | 5 |
| Details | binding site for residue DMS C 405 |
| Chain | Residue |
| C | SER288 |
| C | 5UB403 |
| C | GLY170 |
| C | TYR175 |
| C | TYR177 |
| site_id | AD9 |
| Number of Residues | 4 |
| Details | binding site for residue DMS C 406 |
| Chain | Residue |
| C | ASN137 |
| C | GLY138 |
| C | THR139 |
| C | HOH552 |
| site_id | AE1 |
| Number of Residues | 6 |
| Details | binding site for residue DMS C 408 |
| Chain | Residue |
| C | ASP193 |
| C | LYS217 |
| C | TYR273 |
| C | TYR299 |
| C | GLN302 |
| C | HIS343 |
| site_id | AE2 |
| Number of Residues | 4 |
| Details | binding site for residue ZN D 401 |
| Chain | Residue |
| D | CYS234 |
| D | HIS240 |
| D | CYS306 |
| D | CYS308 |
| site_id | AE3 |
| Number of Residues | 5 |
| Details | binding site for residue ZN D 402 |
| Chain | Residue |
| D | HIS188 |
| D | GLU190 |
| D | HIS276 |
| D | 5UB403 |
| D | HOH504 |
| site_id | AE4 |
| Number of Residues | 12 |
| Details | binding site for residue 5UB D 403 |
| Chain | Residue |
| D | TYR132 |
| D | TYR177 |
| D | PHE185 |
| D | HIS188 |
| D | GLU190 |
| D | LYS206 |
| D | TRP208 |
| D | LYS241 |
| D | HIS276 |
| D | ZN402 |
| D | HOH504 |
| D | HOH561 |
| site_id | AE5 |
| Number of Residues | 3 |
| Details | binding site for residue DMS D 404 |
| Chain | Residue |
| D | TYR59 |
| D | ARG98 |
| D | PHE283 |
| site_id | AE6 |
| Number of Residues | 5 |
| Details | binding site for residue DMS D 405 |
| Chain | Residue |
| D | TYR175 |
| D | TYR177 |
| D | SER288 |
| D | THR289 |
| D | ASN290 |
| site_id | AE7 |
| Number of Residues | 3 |
| Details | binding site for residue DMS D 406 |
| Chain | Residue |
| D | THR83 |
| D | SER230 |
| D | THR243 |
Functional Information from SwissProt/UniProt
| site_id | SWS_FT_FI1 |
| Number of Residues | 168 |
| Details | Domain: {"description":"JmjN","evidences":[{"source":"PROSITE-ProRule","id":"PRU00537","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI2 |
| Number of Residues | 498 |
| Details | Domain: {"description":"JmjC","evidences":[{"source":"PROSITE-ProRule","id":"PRU00538","evidenceCode":"ECO:0000255"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI3 |
| Number of Residues | 12 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"16677698","evidenceCode":"ECO:0000269"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI4 |
| Number of Residues | 8 |
| Details | Binding site: {"evidences":[{"source":"PROSITE-ProRule","id":"PRU00538","evidenceCode":"ECO:0000255"},{"source":"PubMed","id":"16677698","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26741168","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI5 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"PubMed","id":"16677698","evidenceCode":"ECO:0000269"},{"source":"PubMed","id":"26741168","evidenceCode":"ECO:0000305"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI6 |
| Number of Residues | 16 |
| Details | Binding site: {"evidences":[{"source":"PDB","id":"5F2W","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F32","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F37","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F39","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F3E","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F3G","evidenceCode":"ECO:0007744"},{"source":"PDB","id":"5F5I","evidenceCode":"ECO:0007744"}]} |
| Chain | Residue | Details |
| site_id | SWS_FT_FI7 |
| Number of Residues | 4 |
| Details | Binding site: {"evidences":[{"source":"UniProtKB","id":"B2RXH2","evidenceCode":"ECO:0000250"}]} |
| Chain | Residue | Details |
Catalytic Information from CSA
| site_id | MCSA1 |
| Number of Residues | 6 |
| Details | M-CSA 370 |
| Chain | Residue | Details |
| A | GLY170 | hydrogen bond acceptor, steric role |
| A | TYR177 | hydrogen bond donor, steric role |
| A | HIS188 | metal ligand |
| A | GLU190 | attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role |
| A | HIS276 | metal ligand |
| A | SER288 | hydrogen bond donor, steric role |
| site_id | MCSA2 |
| Number of Residues | 6 |
| Details | M-CSA 370 |
| Chain | Residue | Details |
| B | GLY170 | hydrogen bond acceptor, steric role |
| B | TYR177 | hydrogen bond donor, steric role |
| B | HIS188 | metal ligand |
| B | GLU190 | attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role |
| B | HIS276 | metal ligand |
| B | SER288 | hydrogen bond donor, steric role |
| site_id | MCSA3 |
| Number of Residues | 6 |
| Details | M-CSA 370 |
| Chain | Residue | Details |
| C | GLY170 | hydrogen bond acceptor, steric role |
| C | TYR177 | hydrogen bond donor, steric role |
| C | HIS188 | metal ligand |
| C | GLU190 | attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role |
| C | HIS276 | metal ligand |
| C | SER288 | hydrogen bond donor, steric role |
| site_id | MCSA4 |
| Number of Residues | 6 |
| Details | M-CSA 370 |
| Chain | Residue | Details |
| D | GLY170 | hydrogen bond acceptor, steric role |
| D | TYR177 | hydrogen bond donor, steric role |
| D | HIS188 | metal ligand |
| D | GLU190 | attractive charge-charge interaction, hydrogen bond acceptor, metal ligand, steric role |
| D | HIS276 | metal ligand |
| D | SER288 | hydrogen bond donor, steric role |
